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Compound Detail

CHEMBL4540451

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CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cnccn4)cc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540451
Phase Preclinical
Structure Type MOL
InChI Key JSQHCJCIWNINQL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
1.96
ALogP
7
HBA
2
HBD
107.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O3S
MW 466.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 17000.0 nM 4.77 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes ... 31706668

Literature References

PubMed DOI Target Context # Activities
31706668 10.1016/j.bmcl.2019.126778 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine